9722173 McCammon New theoretical and computational methods for computer simulation studies of biomolecular systems will be developed. These methods will be applied to help explain the activity of several systems of chemical and biological interest. The new methods will include extensions of the molecular dynamics simulation method, with modifications to allow for faster sampling and quantum dynamical features. Applications will be made to acetylcholinesterase and other biomolecules. The goal of this work is to develop new theoretical and computational methods to investigate the structure and function and interactions of biological macromolecules. Biological macromolecules that serve as receptors for biologically active molecules, such as hormones, and flexible molecules; computer simulations describe the structural adjustments of the molecules as they interact. The basic understanding of these molecular interactions is the key to many practical applications, including rational drug design. ***
